4-(2,4-dichlorophenyl)-5-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazol-2-amine

C13H11Cl2N5S — CID 613861

IUPAC4-(2,4-dichlorophenyl)-5-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazol-2-amine
SMILESCc1nc(C)n(-c2sc(N)nc2-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C13H11Cl2N5S/c1-6-17-7(2)20(19-6)12-11(18-13(16)21-12)9-4-3-8(14)5-10(9)15/h3-5H,1-2H3,(H2,16,18)
InChIKeyVBMSIRQUIBXISQ-UHFFFAOYSA-N
MW340.24 g/mol
LogP3.90
Rot. Bonds2

About 4-(2,4-dichlorophenyl)-5-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazol-2-amine

4-(2,4-dichlorophenyl)-5-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazol-2-amine (PubChem CID 613861) has the molecular formula C13H11Cl2N5S and a molecular weight of 340.24 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-5-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-5-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazol-2-amine
PubChem CID613861
Molecular FormulaC13H11Cl2N5S
Molecular Weight340.24 g/mol
Exact Mass339.01
IUPAC Name4-(2,4-dichlorophenyl)-5-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazol-2-amine
SMILESCc1nc(C)n(-c2sc(N)nc2-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C13H11Cl2N5S/c1-6-17-7(2)20(19-6)12-11(18-13(16)21-12)9-4-3-8(14)5-10(9)15/h3-5H,1-2H3,(H2,16,18)
InChIKeyVBMSIRQUIBXISQ-UHFFFAOYSA-N
XLogP3.90
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-5-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(2,4-dichlorophenyl)-5-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazol-2-amine (CID 613861) is 4-(2,4-dichlorophenyl)-5-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-5-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(2,4-dichlorophenyl)-5-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazol-2-amine is Cc1nc(C)n(-c2sc(N)nc2-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-5-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazol-2-amine?
The InChIKey is VBMSIRQUIBXISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N5S/c1-6-17-7(2)20(19-6)12-11(18-13(16)21-12)9-4-3-8(14)5-10(9)15/h3-5H,1-2H3,(H2,16,18).
What are the key properties of 4-(2,4-dichlorophenyl)-5-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazol-2-amine?
4-(2,4-dichlorophenyl)-5-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazol-2-amine has a molecular weight of 340.24 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-5-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 613861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).